MMsINC Database Search


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MMsINC code: MMs02843742

Type: Neutral
Formula: C₁₂H₁₃N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1nc([nH]c1)NC(OC)=O

InChI:

InChI=1/C12H13N3O3/c1-17-9-5-3-8(4-6-9)10-7-13-11(14-10)15-12(16)18-2/h3-7H,1-2H3,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5634 kcal/mol

Physical Properties
Molecular Weight: 247.254 g/mol	logS: -3.31531	SlogP: 2.2636	Reactive groups: 0

Topological Properties
Globularity: 0.0051905	Sterimol/B1: 2.37539	Sterimol/B2: 2.37611	Sterimol/B3: 3.45236
Sterimol/B4: 4.4874	Sterimol/L: 18.1711

Surface and Volume Properties
Accessible surface: 484.27	Positive charged surface: 345.261	Negative charged surface: 139.009	Volume: 230.875
Hydrophobic surface: 339.862	Hydrophilic surface: 144.408

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.